(1R,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 337658
• 分子式: C19H20Cl2N4O
• 平均质量: 391.2943
• 单一同位素质量: 390.10141664
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c(Cl)cncc3Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C19H20Cl2N4O/c20-16-7-22-8-17(21)15(16)12-24-9-13-4-5-14(24)11-25(10-13)19(26)18-3-1-2-6-23-18/h1-3,6-8,13-14H,4-5,9-12H2/t13-,14-/m1/s1
• InChIKey: UIPUZHYHWHVISS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3,5-dichloropyridin-4-yl)methyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8453294
• LogD (pH = 7.4): 2.5484655
• Log P: 2.571512
• 摩尔折射率: 102.3377 cm^3
• 极化性: 39.57417 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3